Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp153 and Fasudil

Mueller, J.M.; Kirschner, Romina A.; Geyer, Armin; Klebe, G.

doi:10.2210/pdb6i2a/pdb

2019

DOI: 10.2210/pdb6i2a/pdb

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Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp153 and Fasudil

J.M. Mueller

Romina A. Kirschner

Armin Geyer

et al.

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2021

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Cited by 2 publications

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A criticism of the reductionist and holistic vision in the planning of drugs in biological, chemical and physical level

Oliveira

Niculau

2021

Eclet. Quim. J.

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In this work, two philosophical premises of science applied in the understanding of diseases and in the planning of drugs were studied. The first premise is reductionism. This idea is present in modern science when a problem can be reduced to the sum of its individual parts. Diseases can be understood as the metabolic action of few enzymes. Drugs can be planned through the mimicry of a specific enzymatic substrate. Biological molecules can be explained by the quantum theory applied to atoms and molecules. his idea has been the predominant way in modern science. On the other hand, there is a holistic view of the phenomenon. In this holistic view, the phenomenon must be understood as the whole. Drug design should be thought from a network of proteins, not just from a single enzymatic target. There is in fact a slight advantage in the reductionist method, because this philosophical view simplifies the problem. Today, a holistic view combined with methodological reductionism is used to develop new potential drugs.

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A criticism of the reductionist and holistic vision in the planning of drugs in biological, chemical and physical level

Oliveira

Niculau

2021

Eclet. Quim. J.

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Development of Novel Benzimidazole Derivates as Potent and Selective Akt Kinase Inhibitors Using <i>In-silico</i> Approaches

Kattoub¹,

Sliman²,

Kousara³

2021

IJOC

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The serine/threonine Akt kinase signaling pathway plays an essential role not only in tumorigenesis but also in the potential response to anticancer therapeutic agents. Therefore, aiming to identify potent and selective Akt inhibitors, a novel series of benzimidazole derivatives were designed and docked within the crystal structure of Akt1 kinase. In order to predict their selectivity, the hit compounds were docked against the protein kinase A (PKA), which is the closely related AGC family kinase protein. Moreover, in-silico ADMET-related descriptors were estimated to predict the pharmacokinetic properties for the selected compounds. Among the designed molecules, four compounds were found to have the best binding affinity and good selectivity to Akt1 kinase, furthermore, those compounds had acceptable ADMET properties and were predicted to be non-mutagenic, which could account them as promising Akt1 inhibitory agents for further investigations.

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Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp153 and Fasudil

Cited by 2 publications

References 44 publications

A criticism of the reductionist and holistic vision in the planning of drugs in biological, chemical and physical level

A criticism of the reductionist and holistic vision in the planning of drugs in biological, chemical and physical level

Development of Novel Benzimidazole Derivates as Potent and Selective Akt Kinase Inhibitors Using <i>In-silico</i> Approaches

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Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp153 and Fasudil

Cited by 2 publications

References 44 publications

A criticism of the reductionist and holistic vision in the planning of drugs in biological, chemical and physical level

A criticism of the reductionist and holistic vision in the planning of drugs in biological, chemical and physical level

Development of Novel Benzimidazole Derivates as Potent and Selective Akt Kinase Inhibitors Using &lt;i&gt;In-silico&lt;/i&gt; Approaches

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Product

Resources

About

Development of Novel Benzimidazole Derivates as Potent and Selective Akt Kinase Inhibitors Using <i>In-silico</i> Approaches